LAMMPS crystal structure relaxation
Quite many options exist in LAMMPS, and I googled to find how to optimize crystal structure.
LAMMPSで格子変形を許して構造緩和をする - lan496の日記
It seems no fix command results in relaxation of internal atomic positions only...
Pymatgen can handle LAMMPS input/output files.
pymatgen.io.lammps.data module — pymatgen 2023.5.10 documentation
